Machine learning software to learn negligible elements of the Hamiltonian matrix

As a follow-up to our recent Communication in the Journal of Chemical Physics [J. Chem. Phys. 159 071101 (2023)], we report and make available the Jupyter Notebook software here. This software performs binary machine learning classification (MLC) with the goal of learning negligible Hamiltonian matr...

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Bibliographic Details

Published in:	Artificial intelligence chemistry Vol. 1; no. 2; p. 100025
Main Authors:	Qu, Chen, Houston, Paul L., Yu, Qi, Pandey, Priyanka, Conte, Riccardo, Nandi, Apurba, Bowman, Joel M.
Format:	Journal Article
Language:	English
Published:	Elsevier 01.12.2023
Subjects:	Machine Learning Classification Vibrational Configuration Interaction
ISSN:	2949-7477, 2949-7477
Online Access:	Get full text
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